methyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate

C16H14N2O3S — CID 655074

IUPACmethyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc3sccc3n2C)c1
InChIInChI=1S/C16H14N2O3S/c1-18-12-6-7-22-14(12)9-13(18)15(19)17-11-5-3-4-10(8-11)16(20)21-2/h3-9H,1-2H3,(H,17,19)
InChIKeyNAFCUUYUMTUTFQ-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.28
Rot. Bonds3

About methyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate

methyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate (PubChem CID 655074) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is methyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate
PubChem CID655074
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Namemethyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cc3sccc3n2C)c1
InChIInChI=1S/C16H14N2O3S/c1-18-12-6-7-22-14(12)9-13(18)15(19)17-11-5-3-4-10(8-11)16(20)21-2/h3-9H,1-2H3,(H,17,19)
InChIKeyNAFCUUYUMTUTFQ-UHFFFAOYSA-N
XLogP3.28
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl-cis-4-(4-(2-(ethyl(m-tolyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5carboxamido)cyclohexane-1-carboxylate (9)
CID 124155051
methyl 4-{[ethyl(3-methylphenyl)carbamoyl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 16011099
N-(3-(methoxymethyl)phenyl)-4-methyl-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 51049245
6-(trans-4-(4-(2-(Ethyl(m-tolyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5carboxamido)cyclohexane-1-carboxamido)hexanoic acid (41)
CID 124155006
trans-Methyl 4-(4-(2-(ethyl(3-ethylphenyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamido)cyclohexanecarboxylate
CID 124155015
Methyl trans-4-(4-(2-((3-carbamoylphenyl)(ethyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole5-carboxamido)cyclohexane-1-carboxylate (27)
CID 124155039
N-cyclopentyl-4-(2-(ethyl(m-tolyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide (4)
CID 124155059
Methyl trans-4-(4-(2-(ethyl(o-tolyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5carboxamido)cyclohexane-1-carboxylate (19)
CID 124155066
Methyl trans-4-(4-(2-(ethyl(3-isobutylphenyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5carboxamido)cyclohexane-1-carboxylate (24)
CID 124155068
Methyl trans-4-(4-(2-(ethyl(3-isopropylphenyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5carboxamido)cyclohexane-1-carboxylate (23)
CID 124155086
Methyl trans-4-(4-(2-((3-cyanophenyl)(ethyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5carboxamido)cyclohexane-1-carboxylate (25)
CID 124155088
N-cyclohexyl-4-(2-(ethyl(m-tolyl)amino)-2-oxoethyl)-4H-thieno[3,2-b]pyrrole-5-carboxamide (5)
CID 124155108

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate?
The IUPAC name of methyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate (CID 655074) is methyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate?
The canonical SMILES for methyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate is COC(=O)c1cccc(NC(=O)c2cc3sccc3n2C)c1.
What is the InChIKey of methyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate?
The InChIKey is NAFCUUYUMTUTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-18-12-6-7-22-14(12)9-13(18)15(19)17-11-5-3-4-10(8-11)16(20)21-2/h3-9H,1-2H3,(H,17,19).
What are the key properties of methyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate?
methyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate has a molecular weight of 314.37 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methylthieno[3,2-b]pyrrole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 655074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).